1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

C25H37IN4O3 — CID 111751943

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111751943) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111751943
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\N)NCCCOC2CCN(Cc3ccccc3)CC2)cc1OC.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-30-23-10-9-21(17-24(23)31-2)18-28-25(26)27-13-6-16-32-22-11-14-29(15-12-22)19-20-7-4-3-5-8-20;/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3,(H3,26,27,28);1H
• InChIKey: QANATJUYCZDTMW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111751943) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCCOC2CCN(Cc3ccccc3)CC2)cc1OC.I.

What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is QANATJUYCZDTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-30-23-10-9-21(17-24(23)31-2)18-28-25(26)27-13-6-16-32-22-11-14-29(15-12-22)19-20-7-4-3-5-8-20;/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3,(H3,26,27,28);1H.

What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111751943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).